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Carbamic acid,[4-[(dimethylamino)sulfonyl]phenyl]-, phenylmethyl ester (9CI) structure
Carbamic acid,[4-[(dimethylamino)sulfonyl]phenyl]-, phenylmethyl ester (9CI) structure

Carbamic acid,[4-[(dimethylamino)sulfonyl]phenyl]-, phenylmethyl ester (9CI)

Iupac Name:2,4-difluoroaniline
CAS No.:367-25-9
Molecular Weight:129.11
1. Names and Identifiers
1.1 Name
Carbamic acid,[4-[(dimethylamino)sulfonyl]phenyl]-, phenylmethyl ester (9CI)
1.2 Synonyms

30057-06-8 Benzyl [4-(dimethylsulfamoyl)phenyl]carbamate Carbanilicacid, p-(dimethylsulfamoyl)-, benzyl ester (8CI) DTXSID30952462 NSC 112334 NSC112334 ZINC1703569

1.3 CAS No.
367-25-9
1.4 CID
9709
1.5 Molecular Formula
C22H30N2S2 (isomer)
1.6 Inchi
InChI=1S/C6H5F2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2
1.7 InChkey
CEPCPXLLFXPZGW-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC(=C(C=C1F)F)N
1.9 Isomers Smiles
C1=CC(=C(C=C1F)F)N
2. 3D Conformer
3. Properties
3.1 Melting Point
−7.5 °C(lit.)
3.2 Refractive Index
n20/D 1.506(lit.)
3.3 Flash Point
45.7°C
4. Safety and Handling
4.1 Risk Statements
20/21/22-36/37/38
4.2 Safety Statements
28-36/37/39-26-36
4.3 HazardClass
6.1
4.4 PackingGroup
III
4.5 Transport
UN 2941 6.1/PG 3
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 3

Acute toxicity - Inhalation, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H311 Toxic in contact with skin

H331 Toxic if inhaled

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

P321 Specific treatment (see ... on this label).

P361+P364 Take off immediately all contaminated clothing and wash it before reuse.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P311 Call a POISON CENTER/doctor/\u2026

Storage

P405 Store locked up.

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:129.11g/mol
  • Molecular Formula:C22H30N2S2
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.5
  • Exact Mass:129.039
  • Monoisotopic Mass:129.039
  • Complexity:97.1
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:26A^2
  • Heavy Atom Count:9
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcYBiAYAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHQAQAAAACAiBEAgwwIBAAACA ACRCQACCAAAgAgAIiAAAZIgIICKAkZGAIABgkAAIyAcQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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